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{
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{
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{
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{
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"structure_string": "K16 Hf12 Te68\n1.0\n31.176345 0.000000 0.000000\n0.000000 10.420840 0.000000\n0.000000 5.275091 10.746580\nK Hf Te\n16 12 68\ndirect\n0.980806 0.737902 0.461662 K\n0.722888 0.303533 0.435062 K\n0.519194 0.737902 0.961662 K\n0.932763 0.228774 0.019816 K\n0.567237 0.228774 0.519816 K\n0.067237 0.771226 0.980184 K\n0.705389 0.759528 0.964296 K\n0.294611 0.240472 0.035704 K\n0.480806 0.262098 0.038338 K\n0.277112 0.696467 0.564938 K\n0.432763 0.771226 0.480184 K\n0.777112 0.303533 0.935062 K\n0.205389 0.240472 0.535704 K\n0.794611 0.759528 0.464296 K\n0.019194 0.262098 0.538338 K\n0.222888 0.696467 0.064938 K\n0.382035 0.448848 0.334125 Hf\n0.118863 0.785864 0.505265 Hf\n0.880756 0.882245 0.824777 Hf\n0.618863 0.214136 0.994735 Hf\n0.617965 0.551152 0.665875 Hf\n0.882035 0.551152 0.165875 Hf\n0.619244 0.882245 0.324777 Hf\n0.117965 0.448848 0.834125 Hf\n0.381137 0.785864 0.005265 Hf\n0.119244 0.117755 0.175223 Hf\n0.380756 0.117755 0.675223 Hf\n0.881137 0.214136 0.494735 Hf\n0.677855 0.310044 0.772175 Te\n0.177855 0.689956 0.727825 Te\n0.055925 0.698159 0.715465 Te\n0.599959 0.200803 0.240524 Te\n0.114046 0.131073 0.916868 Te\n0.900041 0.200803 0.740524 Te\n0.707675 0.601868 0.709315 Te\n0.444075 0.698159 0.215465 Te\n0.469755 0.003538 0.656256 Te\n0.294089 0.992356 0.658336 Te\n0.697240 0.937149 0.631360 Te\n0.792325 0.601868 0.209315 Te\n0.105850 0.983698 0.620767 Te\n0.026747 0.403800 0.784615 Te\n0.614046 0.868927 0.583132 Te\n0.617816 0.627560 0.260112 Te\n0.882184 0.627560 0.760112 Te\n0.322145 0.689956 0.227825 Te\n0.438913 0.383776 0.546881 Te\n0.943167 0.977113 0.608494 Te\n0.555925 0.301841 0.784535 Te\n0.561087 0.616224 0.453119 Te\n0.605850 0.016302 0.879233 Te\n0.473253 0.403800 0.284615 Te\n0.176351 0.626294 0.412758 Te\n0.823649 0.373706 0.587242 Te\n0.182716 0.013122 0.381988 Te\n0.106196 0.476863 0.576107 Te\n0.973253 0.596200 0.215385 Te\n0.400041 0.799197 0.759476 Te\n0.682716 0.986878 0.118012 Te\n0.292325 0.398132 0.290685 Te\n0.894150 0.016302 0.379233 Te\n0.323318 0.377017 0.546376 Te\n0.944075 0.301841 0.284535 Te\n0.382184 0.372440 0.739888 Te\n0.443167 0.022887 0.891506 Te\n0.394150 0.983698 0.120767 Te\n0.556833 0.977113 0.108494 Te\n0.817284 0.986878 0.618012 Te\n0.197240 0.062851 0.868640 Te\n0.676682 0.622983 0.453624 Te\n0.823318 0.622983 0.953624 Te\n0.802760 0.937149 0.131360 Te\n0.893804 0.523137 0.423893 Te\n0.606196 0.523137 0.923893 Te\n0.385954 0.131073 0.416868 Te\n0.969755 0.996462 0.843744 Te\n0.676351 0.373706 0.087242 Te\n0.205911 0.992356 0.158336 Te\n0.705911 0.007644 0.341664 Te\n0.030245 0.003538 0.156256 Te\n0.530245 0.996462 0.343744 Te\n0.393804 0.476863 0.076107 Te\n0.317284 0.013122 0.881988 Te\n0.885954 0.868927 0.083132 Te\n0.526747 0.596200 0.715385 Te\n0.302760 0.062851 0.368640 Te\n0.117816 0.372440 0.239888 Te\n0.822145 0.310044 0.272175 Te\n0.099959 0.799197 0.259476 Te\n0.323649 0.626294 0.912758 Te\n0.056833 0.022887 0.391506 Te\n0.938913 0.616224 0.953119 Te\n0.061087 0.383776 0.046881 Te\n0.794089 0.007644 0.841664 Te\n0.207675 0.398132 0.790685 Te\n0.176682 0.377017 0.046376 Te\n",
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"structure_string": "Ga4 S4\n1.0\n1.811758 -3.138057 0.000000\n1.811758 3.138057 0.000000\n0.000000 0.000000 17.402523\nGa S\n4 4\ndirect\n0.000000 0.000000 0.179158 Ga\n0.000000 0.000000 0.679158 Ga\n0.000000 0.000000 0.320842 Ga\n0.000000 0.000000 0.820842 Ga\n0.666667 0.333333 0.116967 S\n0.333333 0.666667 0.616967 S\n0.666667 0.333333 0.383033 S\n0.333333 0.666667 0.883033 S\n",
"nsites": 8,
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:43.690000Z",
"spacegroup": 194
},
{
"id": "mp-1199332",
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"elements": [
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],
"chemical_system": "F-Np-O",
"density": 6.638898135875582,
"density_atomic": 0.0669842201490493,
"volume": 477.7244540400039,
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"formula_full": "Np6 O2 F24",
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"updated_at": "2021-11-28T01:34:30.984000Z",
"spacegroup": 8
},
{
"id": "mp-1202683",
"created_at": "2022-09-04T14:39:15.862297Z",
"structure_string": "Ca2 Al4 Si6 H12 O26\n1.0\n-0.074495 0.000000 6.608396\n9.413345 0.000000 3.101062\n-0.037247 9.516787 3.304198\nCa Al Si H O\n2 4 6 12 26\ndirect\n0.382878 0.439184 0.038156 Ca\n0.171034 0.939184 0.461844 Ca\n0.419172 0.565944 0.316094 Al\n0.485266 0.065944 0.183906 Al\n0.319689 0.403397 0.676899 Al\n0.746587 0.903397 0.823101 Al\n0.753115 0.499899 0.488376 Si\n0.991491 0.999899 0.011624 Si\n0.416502 0.801371 0.087253 Si\n0.253755 0.301371 0.412747 Si\n0.341997 0.165858 0.911323 Si\n0.003320 0.665858 0.588677 Si\n0.874583 0.556766 0.193767 H\n0.818350 0.056766 0.306233 H\n0.976076 0.657994 0.075269 H\n0.801345 0.157994 0.424731 H\n0.896314 0.312043 0.938438 H\n0.584753 0.812043 0.561562 H\n0.835359 0.467339 0.881179 H\n0.466539 0.967339 0.618821 H\n0.304380 0.716215 0.866005 H\n0.920386 0.216215 0.633995 H\n0.455198 0.584818 0.762799 H\n0.967997 0.084818 0.737201 H\n0.678284 0.534456 0.346374 O\n0.774659 0.034456 0.153626 O\n0.554967 0.469560 0.622328 O\n0.927295 0.969560 0.877672 O\n0.419692 0.643976 0.152199 O\n0.321892 0.143976 0.347801 O\n0.309973 0.323498 0.842349 O\n0.902322 0.823498 0.657651 O\n0.216274 0.680350 0.451495 O\n0.417769 0.180350 0.048505 O\n0.344307 0.293271 0.544600 O\n0.638908 0.793271 0.955400 O\n0.355463 0.409612 0.291432 O\n0.396895 0.909612 0.208568 O\n0.070735 0.541983 0.696550 O\n0.517285 0.041983 0.803450 O\n0.975528 0.361469 0.461616 O\n0.187143 0.861469 0.038384 O\n0.812014 0.638968 0.528161 O\n0.090176 0.138968 0.971839 O\n0.000661 0.559986 0.106603 O\n0.857265 0.059986 0.393397 O\n0.770740 0.391301 0.926718 O\n0.447458 0.891301 0.573282 O\n0.378509 0.615163 0.862406 O\n0.990915 0.115163 0.637594 O\n",
"nsites": 50,
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"elements": [
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"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.1927979644144338,
"density_atomic": 0.0841452881218378,
"volume": 594.2103368592989,
"volume_molar": 7.156836579227428,
"formula_full": "Ca2 Al4 Si6 H12 O26",
"formula_reduced": "CaAl2Si3H6O13",
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"spacegroup": 9
},
{
"id": "mp-1103958",
"created_at": "2022-09-04T14:39:18.243331Z",
"structure_string": "Gd3 Ir9\n1.0\n-2.670032 -4.625534 0.006550\n2.670006 -4.625520 0.006491\n-0.000107 -3.096045 8.784039\nGd Ir\n3 9\ndirect\n0.139733 0.139720 0.581486 Gd\n0.860278 0.860287 0.418482 Gd\n0.999993 0.000001 0.000014 Gd\n0.084094 0.579410 0.755304 Ir\n0.581308 0.581302 0.754884 Ir\n0.579412 0.084091 0.755297 Ir\n0.915910 0.420575 0.244714 Ir\n0.418685 0.418685 0.245138 Ir\n0.420575 0.915904 0.244726 Ir\n0.332134 0.332115 0.003226 Ir\n0.667893 0.667918 0.996693 Ir\n0.499984 0.499992 0.500036 Ir\n",
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"elements": [
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],
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"density": 16.85869078318607,
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"volume": 216.86226359859015,
"volume_molar": 10.88312564102445,
"formula_full": "Gd3 Ir9",
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"formula_anonymous": "AB3",
"energy": -128.73856712,
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"updated_at": "2021-11-28T01:34:29.869000Z",
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}
]
}